3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 614277
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H35N5O2/c1-3-8-25-10-7-21-19(25)16-23-9-6-18(17(15-23)4-5-20(26)27)24-13-11-22(2)12-14-24/h7,10,17-18H,3-6,8-9,11-16H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: MQEWDPCZGPPUEJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.513156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0512261
• LogD (pH = 7.4): -1.9205871
• Log P: -1.8781261
• Molar Refractivity: 107.8368 cm^3
• Polarizability: 42.000427 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -4.56
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 8